methyl (2Z)-3-chloro-4-methylpenta-2,4-dienoate

C7H9ClO2 — CID 135063174

IUPACmethyl (2Z)-3-chloro-4-methylpenta-2,4-dienoate
SMILESC=C(C)/C(Cl)=C/C(=O)OC
InChIInChI=1S/C7H9ClO2/c1-5(2)6(8)4-7(9)10-3/h4H,1H2,2-3H3/b6-4-
InChIKeyAAQGKBUPWNHKFD-XQRVVYSFSA-N
MW160.60 g/mol
LogP1.86
Rot. Bonds2

About methyl (2Z)-3-chloro-4-methylpenta-2,4-dienoate

methyl (2Z)-3-chloro-4-methylpenta-2,4-dienoate (PubChem CID 135063174) has the molecular formula C7H9ClO2 and a molecular weight of 160.60 g/mol. Its IUPAC name is methyl (2Z)-3-chloro-4-methylpenta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2Z)-3-chloro-4-methylpenta-2,4-dienoate
PubChem CID135063174
Molecular FormulaC7H9ClO2
Molecular Weight160.60 g/mol
Exact Mass160.03
IUPAC Namemethyl (2Z)-3-chloro-4-methylpenta-2,4-dienoate
SMILESC=C(C)/C(Cl)=C/C(=O)OC
InChIInChI=1S/C7H9ClO2/c1-5(2)6(8)4-7(9)10-3/h4H,1H2,2-3H3/b6-4-
InChIKeyAAQGKBUPWNHKFD-XQRVVYSFSA-N
XLogP1.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.60
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-3-chloro-4-methylpenta-2,4-dienoate?
The IUPAC name of methyl (2Z)-3-chloro-4-methylpenta-2,4-dienoate (CID 135063174) is methyl (2Z)-3-chloro-4-methylpenta-2,4-dienoate.
What is the SMILES notation for methyl (2Z)-3-chloro-4-methylpenta-2,4-dienoate?
The canonical SMILES for methyl (2Z)-3-chloro-4-methylpenta-2,4-dienoate is C=C(C)/C(Cl)=C/C(=O)OC.
What is the InChIKey of methyl (2Z)-3-chloro-4-methylpenta-2,4-dienoate?
The InChIKey is AAQGKBUPWNHKFD-XQRVVYSFSA-N. The full InChI is InChI=1S/C7H9ClO2/c1-5(2)6(8)4-7(9)10-3/h4H,1H2,2-3H3/b6-4-.
What are the key properties of methyl (2Z)-3-chloro-4-methylpenta-2,4-dienoate?
methyl (2Z)-3-chloro-4-methylpenta-2,4-dienoate has a molecular weight of 160.60 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-3-chloro-4-methylpenta-2,4-dienoate is sourced from PubChem (CID 135063174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).